MMsINC Database Search


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MMsINC code: MMs01429514

Type: Neutral
Formula: C₂₁H₂₁NO₈

SMILES:

O1c2c(cc([N+](=O)[O-])cc2COC(=O)CCCOc2ccc(cc2)C(=O)C)COC1

InChI:

InChI=1/C21H21NO8/c1-14(23)15-4-6-19(7-5-15)28-8-2-3-20(24)29-12-17-10-18(22(25)26)9-16-11-27-13-30-21(16)17/h4-7,9-10H,2-3,8,11-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.913 kcal/mol

Physical Properties
Molecular Weight: 415.398 g/mol	logS: -4.81844	SlogP: 4.0991	Reactive groups: 1

Topological Properties
Globularity: 0.00605087	Sterimol/B1: 2.54727	Sterimol/B2: 2.6836	Sterimol/B3: 4.44461
Sterimol/B4: 6.64599	Sterimol/L: 22.1882

Surface and Volume Properties
Accessible surface: 712.511	Positive charged surface: 424.992	Negative charged surface: 287.519	Volume: 369.875
Hydrophobic surface: 489.856	Hydrophilic surface: 222.655

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.